data_9FX # _chem_comp.id 9FX _chem_comp.name "3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2019-05-30 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 342.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5ZMA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 9FX C4 C1 C 0 1 Y N N 68.332 100.605 41.306 -4.392 -0.885 -0.003 C4 9FX 1 9FX C14 C2 C 0 1 Y N N 61.967 100.035 51.826 6.750 -0.866 0.004 C14 9FX 2 9FX C5 C3 C 0 1 Y N N 65.771 99.902 42.002 -3.576 1.688 -0.004 C5 9FX 3 9FX C6 C4 C 0 1 Y N N 65.324 98.658 41.623 -3.498 3.046 0.001 C6 9FX 4 9FX C11 C5 C 0 1 Y N N 63.226 100.494 49.388 3.992 -0.607 -0.001 C11 9FX 5 9FX C7 C6 C 0 1 Y N N 64.639 98.103 42.709 -2.134 3.379 0.004 C7 9FX 6 9FX C8 C7 C 0 1 Y N N 64.688 99.041 43.733 -1.439 2.203 0.001 C8 9FX 7 9FX C9 C8 C 0 1 N N N 64.125 99.008 45.064 0.018 2.068 0.003 C9 9FX 8 9FX C10 C9 C 0 1 N N N 63.904 100.741 48.081 2.520 -0.470 -0.003 C10 9FX 9 9FX C12 C10 C 0 1 Y N N 63.429 101.369 50.448 4.801 0.531 -0.000 C12 9FX 10 9FX C13 C11 C 0 1 Y N N 62.794 101.112 51.632 6.176 0.396 0.002 C13 9FX 11 9FX N1 N1 N 0 1 Y N N 69.200 100.998 40.376 -3.076 -1.042 0.002 N1 9FX 12 9FX N2 N2 N 0 1 Y N N 68.623 99.874 42.379 -5.215 -1.924 -0.002 N2 9FX 13 9FX C3 C12 C 0 1 Y N N 69.901 99.514 42.517 -4.743 -3.160 0.003 C3 9FX 14 9FX N3 N3 N 0 1 N N N 64.292 99.978 45.880 0.562 0.884 -0.001 N3 9FX 15 9FX C1 C13 C 0 1 Y N N 70.466 100.619 40.554 -2.540 -2.251 0.007 C1 9FX 16 9FX C15 C14 C 0 1 Y N N 61.771 99.170 50.766 5.952 -1.995 -0.003 C15 9FX 17 9FX C16 C15 C 0 1 Y N N 62.393 99.393 49.554 4.578 -1.873 -0.005 C16 9FX 18 9FX C2 C16 C 0 1 Y N N 70.871 99.868 41.622 -3.372 -3.360 0.008 C2 9FX 19 9FX F1 F1 F 0 1 N N N 62.994 101.967 52.669 6.962 1.495 0.004 F1 9FX 20 9FX N4 N4 N 0 1 N N N 63.688 99.824 47.114 1.957 0.755 0.001 N4 9FX 21 9FX O1 O1 O 0 1 Y N N 65.412 100.152 43.315 -2.329 1.187 -0.004 O1 9FX 22 9FX O2 O2 O 0 1 N N N 64.624 101.721 47.909 1.817 -1.462 -0.008 O2 9FX 23 9FX S1 S1 S 0 1 N N N 66.652 101.102 41.084 -5.064 0.744 -0.003 S1 9FX 24 9FX H1 H1 H 0 1 N N N 61.484 99.868 52.777 7.826 -0.967 0.005 H1 9FX 25 9FX H2 H2 H 0 1 N N N 65.475 98.193 40.660 -4.328 3.737 0.002 H2 9FX 26 9FX H3 H3 H 0 1 N N N 64.164 97.134 42.745 -1.716 4.375 0.009 H3 9FX 27 9FX H4 H4 H 0 1 N N N 63.552 98.147 45.375 0.642 2.949 0.007 H4 9FX 28 9FX H5 H5 H 0 1 N N N 64.072 102.230 50.340 4.354 1.514 0.003 H5 9FX 29 9FX H6 H6 H 0 1 N N N 70.180 98.917 43.373 -5.419 -4.003 0.004 H6 9FX 30 9FX H7 H7 H 0 1 N N N 71.203 100.918 39.823 -1.467 -2.373 0.011 H7 9FX 31 9FX H8 H8 H 0 1 N N N 61.126 98.312 50.887 6.406 -2.975 -0.006 H8 9FX 32 9FX H9 H9 H 0 1 N N N 62.232 98.711 48.733 3.956 -2.757 -0.005 H9 9FX 33 9FX H10 H10 H 0 1 N N N 71.901 99.571 41.751 -2.960 -4.359 0.012 H10 9FX 34 9FX H11 H11 H 0 1 N N N 63.095 99.038 47.289 2.518 1.546 0.005 H11 9FX 35 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 9FX N1 C1 DOUB Y N 1 9FX N1 C4 SING Y N 2 9FX C1 C2 SING Y N 3 9FX S1 C4 SING N N 4 9FX S1 C5 SING N N 5 9FX C4 N2 DOUB Y N 6 9FX C2 C3 DOUB Y N 7 9FX C6 C5 DOUB Y N 8 9FX C6 C7 SING Y N 9 9FX C5 O1 SING Y N 10 9FX N2 C3 SING Y N 11 9FX C7 C8 DOUB Y N 12 9FX O1 C8 SING Y N 13 9FX C8 C9 SING N N 14 9FX C9 N3 DOUB N E 15 9FX N3 N4 SING N N 16 9FX N4 C10 SING N N 17 9FX O2 C10 DOUB N N 18 9FX C10 C11 SING N N 19 9FX C11 C16 DOUB Y N 20 9FX C11 C12 SING Y N 21 9FX C16 C15 SING Y N 22 9FX C12 C13 DOUB Y N 23 9FX C15 C14 DOUB Y N 24 9FX C13 C14 SING Y N 25 9FX C13 F1 SING N N 26 9FX C14 H1 SING N N 27 9FX C6 H2 SING N N 28 9FX C7 H3 SING N N 29 9FX C9 H4 SING N N 30 9FX C12 H5 SING N N 31 9FX C3 H6 SING N N 32 9FX C1 H7 SING N N 33 9FX C15 H8 SING N N 34 9FX C16 H9 SING N N 35 9FX C2 H10 SING N N 36 9FX N4 H11 SING N N 37 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 9FX SMILES ACDLabs 12.01 "c1(ncccn1)Sc2oc(cc2)\C=N\NC(c3cccc(c3)F)=O" 9FX InChI InChI 1.03 "InChI=1S/C16H11FN4O2S/c17-12-4-1-3-11(9-12)15(22)21-20-10-13-5-6-14(23-13)24-16-18-7-2-8-19-16/h1-10H,(H,21,22)/b20-10+" 9FX InChIKey InChI 1.03 DRXIKWHRYGIZNG-KEBDBYFISA-N 9FX SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ncccn3)cc2" 9FX SMILES CACTVS 3.385 "Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ncccn3)cc2" 9FX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)C(=O)N/N=C/c2ccc(o2)Sc3ncccn3" 9FX SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)C(=O)NN=Cc2ccc(o2)Sc3ncccn3" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 9FX "SYSTEMATIC NAME" ACDLabs 12.01 "3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide" 9FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-fluoranyl-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9FX "Create component" 2018-04-11 PDBJ 9FX "Initial release" 2019-06-05 RCSB ##